取代苯酚的定量结构-活性/性质相关性研究

Study on Quantitative Structure-Activity/Property Relationships of Substituted Phenols

在分子拓扑理论基础上,提出一个新的价连接性指数nG=∑(Ei·Ej-Ek…),其中0G=∑(Ei),1G=∑(Ei·Ei),并用0G,1G研究了取代苯酚(含Cl,Br,I,NH2,NO2,COOH,烷基,环烷基,苯基等)的溶解度,辛醇/水分配系数及对黑曲霉、浮萍、细胞色素P-450、酵母菌等的生物活性,给出了相关方程.结果表明,新方法计算简单,使用方便,预测值与相应的实验值较好吻合.

Based on the molecular topological theory, a novel connectivity index (n)G is Set Up as (n)G = Sigma( E-i (.) E-j (.) Ek(...)), in which (0)G and (1)G among (n)G are defined as (0)G = Sigma(E-i) and (1)G = Sigma(E-i (.) Ej). (0)G and (1)G have been correlated with the water solubility, n-octanol/water partition coefficient and biological activity of substituted phenols (containing substituents such as Cl, Br, I, NH2, NO2, COOH and alkyl) to Aspergillus niger, Duckweed, Cytochrome P-450 and Saccharomyces cerevisiae. The related equations were developed. It was found that the method possesses the advantage of easy computation. Results predicted by the model are in agreement with those of the experiment.